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Mirisetron

CAT: 0013-GTR19208964-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19208964-02Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Mirisetron
CAS Number
135905-89-4
Field of Research
Neuroscience, Pharmacology & Drug Discovery
Purity
99.88% (May vary between batches)
Smiles
C (N[C@H]1C[C@@]2 (N (C) [C@] (C1) (CC2) [H]) [H]) (=O) C3=CN (C=4C (C3=O) =CC=CC4) C5CCCCC5
Molecular Formula
C24H31N3O2
Molecular Weight
393.52
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Mirisetron

See also: Mirisetron (annotation moved to).

CAS Number135905-89-4
PubChem CID60931
IUPAC Name1-cyclohexyl-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-4-oxoquinoline-3-carboxamide
Molecular FormulaC24H31N3O2
Molecular Weight393.5
XLogP4.2
Topological Polar Surface Area52.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count29
Formal Charge0
Complexity670
SMILES
CN1[C@@H]2CC[C@H]1CC(C2)NC(=O)C3=CN(C4=CC=CC=C4C3=O)C5CCCCC5
InChI
InChI=1S/C24H31N3O2/c1-26-18-11-12-19(26)14-16(13-18)25-24(29)21-15-27(17-7-3-2-4-8-17)22-10-6-5-9-20(22)23(21)28/h5-6,9-10,15-19H,2-4,7-8,11-14H2,1H3,(H,25,29)/t16?,18-,19+
InChIKey
RFXHBILZLMJCSN-JLYLLQBASA-N
Chemical Structure
2D Structure
2D structure of Mirisetron
CAS: 135905-89-4
CID: 60931
Formula: C24H31N3O2
MW: 393.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight393.5
XLogP34.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass393.24162724
Monoisotopic Mass393.24162724
Topological Polar Surface Area52.7 Ų
Heavy Atom Count29
Formal Charge0
Complexity670
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

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